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BDBM50574983

E3L061157
Internal ID: BDB061157
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB061157/BDB061157.sdf
Basic Properties
Compound ID
E3L061157
Internal ID
BDB061157
Molecular formula
C26H30O6
Molecular weight
438.520000
Exact mass
438.204239
XLogP
5.5865
TPSA
82.0600
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
32 / 3
Activity summary
EC50 unknown 764.00000000 nM
2 activity record(s) imported
InChIKey
UYYPOQGMTWWDEV-XKZIYDEJSA-N
SMILES
Cc1cc(/C=C2\Oc3cc(OCCC(C)C)ccc3C2=O)cc(C)c1OC(C)(C)C(=O)O
Aliases
BDBM50574983 (preferred) 2-[2,6-dimethyl-4-[(Z)-[6-(3-methylbutoxy)-3-oxo-1-benzofuran-2-ylidene]methyl]phenoxy]-2-methylpropanoic acid (source_name) BDBM50574983 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P37231 PPARG;NR1C3
Peroxisome proliferator-activated receptor gamma		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50574983 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50574983 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50574983 Open - 10.1016/j.ejmech.2021.113807 PMID: 34455359
PubChem CID152092212 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(/C=C2\Oc3cc(OCCC(C)C)ccc3C2=O)cc(C)c1OC(C)(C)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061157/BDB061157.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061157/BDB061157.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061157/BDB061157.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061157/BDB061157.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061157/BDB061157.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50574983 EC50 7725 nM Low DOI: 10.1016/j.ejmech.2021.113807
PMID: 34455359 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50574983 EC50 764 nM Moderate DOI: 10.1016/j.ejmech.2021.113807
PMID: 34455359 		1